WAY-213613   

GtoPdb Ligand ID: 4531

Synonyms: WAY-213,613
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 101.65
Molecular weight 414
XLogP 0.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(CC(C(=O)O)N)Nc1ccc(cc1)Oc1cc(F)c(cc1Br)F
Isomeric SMILES O=C(C[C@@H](C(=O)O)N)Nc1ccc(cc1)Oc1cc(F)c(cc1Br)F
InChI InChI=1S/C16H13BrF2N2O4/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24/h1-6,13H,7,20H2,(H,21,22)(H,23,24)/t13-/m0/s1
InChI Key BNYDDAAZMBUFRG-ZDUSSCGKSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-amino-3-{[4-(2-bromo-4,5-difluorophenoxy)phenyl]carbamoyl}propanoic acid
Synonyms
WAY-213,613
Database Links
CAS Registry No. 868359-05-1 (source: Scifinder)
ChEMBL Ligand CHEMBL1628669
GtoPdb PubChem SID 178101252
PubChem CID 11531745
Search Google for chemical match using the InChIKey BNYDDAAZMBUFRG-ZDUSSCGKSA-N
Search Google for chemicals with the same backbone BNYDDAAZMBUFRG
Search UniChem for chemical match using the InChIKey BNYDDAAZMBUFRG-ZDUSSCGKSA-N
Search UniChem for chemicals with the same backbone BNYDDAAZMBUFRG
Wikipedia WAY-213,613

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WAY 213613
Cat. No. 2652